CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-157.134557
Energy at 298.15K	-157.142472
Nuclear repulsion energy	119.316727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3036	9.17
2	A₁	3149	3016	21.82
3	A₁	3037	2909	42.10
4	A₁	1748	1674	15.06
5	A₁	1543	1478	14.11
6	A₁	1483	1421	1.00
7	A₁	1460	1398	2.16
8	A₁	1112	1065	5.10
9	A₁	831	796	0.05
10	A₁	385	369	0.34
11	A₂	3095	2964	0.00
12	A₂	1515	1451	0.00
13	A₂	1050	1006	0.00
14	A₂	714	683	0.00
15	A₂	166	159	0.00
16	B₁	3098	2967	54.84
17	B₁	1531	1467	23.91
18	B₁	1143	1094	4.03
19	B₁	954	914	59.59
20	B₁	446	427	8.92
21	B₁	202	194	0.84
22	B₂	3258	3121	25.21
23	B₂	3146	3013	26.61
24	B₂	3032	2904	22.74
25	B₂	1526	1462	6.46
26	B₂	1451	1389	15.31
27	B₂	1333	1277	6.39
28	B₂	1009	967	0.17
29	B₂	991	949	0.40
30	B₂	444	425	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.122
C2	0.000	0.000	1.463
H3	0.000	0.924	2.035
H4	0.000	-0.924	2.035
C5	0.000	1.277	-0.681
C6	0.000	-1.277	-0.681
H7	0.000	2.161	-0.037
H8	0.881	1.330	-1.335
H9	-0.881	1.330	-1.335
H10	0.000	-2.161	-0.037
H11	-0.881	-1.330	-1.335
H12	0.881	-1.330	-1.335

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3414	2.1247	2.1247	1.5081	1.5081	2.1669	2.1608	2.1608	2.1669	2.1608	2.1608
C2	1.3414		1.0866	1.0866	2.4954	2.4954	2.6308	3.2213	3.2213	2.6308	3.2213	3.2213
H3	2.1247	1.0866		1.8477	2.7389	3.4956	2.4134	3.5072	3.5072	3.7163	4.1493	4.1493
H4	2.1247	1.0866	1.8477		3.4956	2.7389	3.7163	4.1493	4.1493	2.4134	3.5072	3.5072
C5	1.5081	2.4954	2.7389	3.4956		2.5534	1.0940	1.0988	1.0988	3.4976	2.8286	2.8286
C6	1.5081	2.4954	3.4956	2.7389	2.5534		3.4976	2.8286	2.8286	1.0940	1.0988	1.0988
H7	2.1669	2.6308	2.4134	3.7163	1.0940	3.4976		1.7754	1.7754	4.3222	3.8278	3.8278
H8	2.1608	3.2213	3.5072	4.1493	1.0988	2.8286	1.7754		1.7623	3.8278	3.1913	2.6606
H9	2.1608	3.2213	3.5072	4.1493	1.0988	2.8286	1.7754	1.7623		3.8278	2.6606	3.1913
H10	2.1669	2.6308	3.7163	2.4134	3.4976	1.0940	4.3222	3.8278	3.8278		1.7754	1.7754
H11	2.1608	3.2213	4.1493	3.5072	2.8286	1.0988	3.8278	3.1913	2.6606	1.7754		1.7623
H12	2.1608	3.2213	4.1493	3.5072	2.8286	1.0988	3.8278	2.6606	3.1913	1.7754	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	121.762	C1	C2	H4	121.762
C1	C5	H7	111.783	C1	C5	H8	110.990
C1	C5	H9	110.990	C1	C6	H10	111.783
C1	C6	H11	110.990	C1	C6	H12	110.990
C2	C1	C5	122.158	C2	C1	C6	122.158
H3	C2	H4	116.477	C5	C1	C6	115.685
H7	C5	H8	108.124	H7	C5	H9	108.124
H8	C5	H9	106.627	H10	C6	H11	108.124
H10	C6	H12	108.124	H11	C6	H12	106.627

All results from a given calculation for CH₂C(CH₃)CH₃ (1-Propene, 2-methyl-)

using model chemistry: B3PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	0.154
2	C	-0.381
3	H	0.142
4	H	0.142
5	C	-0.532
6	C	-0.532
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168

<r²>	91.066
(<r²>)^1/2	9.543

All results from a given calculation for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CH₂C(CH₃)CH₃ (1-Propene, 2-methyl-)